Table 2.
Energetic quantity | Method | Mean | Standard deviation |
Potential energy (kJ/mole) | RF | −189.58 | 1.50 |
P3M | −196.32 | 1.71 | |
Electrostatic energy (kJ/mole) | RF | −218.54 | 1.44 |
P3M | −225.26 | 1.66 | |
Volume (A3) | RF | 138.06 | 0.35 |
P3M | 136.52 | 0.34 |
Mean and standard deviation values for the total potential energy, electrostatic energy, and volume for the RF and P3M simulations.